Results for “machine learning (ML)” — Page 5

NASA NTRSDate not supplied

Development of Solar Flare and Energetic Particle Prediction Portal (SEP 3 )

Solar activity is a primary factor determining the state of the Earth’s space environment, geomagnetic and ionospheric disturbances, and radiation hazards. In the current state of knowledge, machine learning (ML) methods provide essential tools for processing data, investigating relationships among various physical properties and characteristics, uncovering hidden connections, and predicting hazardous solar events. The primary difficulty in developing and applying modern machine-learning tools in heliophysics is that the essential data are scattered among over a hundred data repositories developed by instrument teams of space missions and ground-based observatories. In addition, statistical and ML methods require long time series of homogeneous measurements. To facilitate ML-ready data preparation and access, we have developed an interactive database of solar flares integrating the most essential datasets (https://solarflare.njit.edu/). The database performs an initial data processing and is automatically updated. In addition, we are developing the Solar Energetic Particle Prediction Portal (SEP3, https://sun.njit.edu/SEP3), which hosts web applications that allow users to retrieve the database records. The Portal has a search page for browsing the events from the most widely used catalogs and a dedicated space to share the most recent achievements of the team. The interactive widget can display soft X-ray and proton flux time series from GOES satellites and the flare records. The data portal has been used to evaluate the forecasts of solar proton events and investigate machine-learning approaches to SEP prediction.

SMD↗

DOE OSTI2024

Predicting Partial Atomic Charges in Metal–Organic Frameworks: An Extension to Ionic MOFs

Molecular simulation is an invaluable tool to predict and understand the usage of metal–organic frameworks (MOFs) for gas storage and separation applications. Accurate partial atomic charges, commonly obtained from density functional theory (DFT) calculations, are often required to model the electrostatic interactions between the MOF and adsorbates, especially when the adsorbates have dipole or quadrupole moments, such as water and CO 2 . Machine learning (ML) models have been previously employed to predict partial charges and avoid the computational cost associated with DFT calculations. However, previous ML models suffer from small training data sets, which limit their scope of application. In this work, we introduce two novel machine learning models, PACMOF2-neutral and PACMOF2-ionic, aimed at predicting the density-derived electrostatic and chemical (DDEC6) partial atomic charges for both neutral and ionic MOFs. These models not only yield DFT-level accuracy at a fraction of the computational cost but also demonstrate a remarkable improvement in prediction of adsorption, as validated with grand canonical Monte Carlo simulations. Furthermore, the robustness and fast computational time of the PACMOF2 models, along with their transferability to other porous materials such as covalent organic frameworks and zeolites, underscores their potential in high-throughput screening of MOFs for diverse applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Unsupervised Clustering and Supervised Regression Learning to Select High Temperature Oxidation-Resistant Materials

High temperature oxidation and corrosion degradation mechanisms dictate the lifetime of materials critical to energy production. The combination of modeling and experimental approaches such as machine learning (ML) and data analytics, with sufficient experimental data, can accelerate the development of new materials while limiting its cost. In the present work, ML will be applied to two high temperature oxidation data libraries (Oak Ridge National Laboratory and National Air and Space Administration) that comprised of about 5000 mass change sample datasheets for a variety of materials and temperatures in dry air and air + 10 % H2O. A python code was developed to prepare the data for machine learning by collecting and formatting oxidation rate constants, alloy compositions and environment of exposure into a single data frame. Scikit-learn library and Statistics and Machine Learning Toolbox within MathWorks were then used to perform unsupervised clustering and supervised regression learning. The impact of dataset distribution on the performance of the developed ML models was evaluated. Potential strategies to improve the predictions and enhance extrapolative capability of the previously trained model were investigated.

Romedenne, Marie [ORNL] (ORCID:0000000317936561)↗

DOE OSTI2025

Model Form Error Correction for a Black-Box Thermal Battery Heat Transfer Simulation

Thermal batteries are crucial for supplying power to high-consequence engineering applications such as rockets. Computational simulations have been developed to predict thermal battery behavior, but these simulations often suffer from modeling errors, including model form uncertainty. Addressing this uncertainty can be achieved by quantifying either the model discrepancy in the output or the model form error (MFE) in the governing equation. MFE is particularly valuable as it can be better extrapolated beyond observed outputs, which is essential for predictions involving changes in external system loading, system configuration and geometry, or output quantities. This paper employs a state estimation approach to estimate MFE using experimental data and then utilizes machine learning (ML) to model its relationship with state variables. A nonintrusive technique is used to estimate MFE in a black-box thermal battery heat transfer simulation. The trained machine learning model for MFE is then applied to correct simulation predictions under extrapolated initial conditions and battery configurations. In conclusion, the methodology's performance is evaluated using additional experimental data, demonstrating its effectiveness in improving prediction accuracy.

Batteries↗

DOE OSTI2026

Uncertainty guided online ensemble for non-stationary data streams in fusion science

Machine Learning (ML) is poised to play a pivotal role in the development and operation of next-generation fusion devices. Fusion data shows non-stationary behavior with distribution drifts, resulted by both experimental evolution and machine wear-and-tear. ML models assume stationary distribution and fail to maintain performance when encountered with such non-stationary data streams. Online learning techniques have been leveraged in other domains, however it has been largely unexplored for fusion applications. In this paper, we investigate online learning for continuous adaptation to drifting data streams in the prediction of Toroidal Field (TF) coils deflection at the DIII-D fusion facility. We further address the short-term performance degradation inherent to standard online learning, which arises because ground truth is unavailable at prediction time. To mitigate this issue, we propose an uncertainty-guided online ensemble framework. The method leverages the Deep Gaussian Process Approximation (DGPA) for calibrated uncertainty estimation and uses these uncertainty measures to guide a meta-algorithm that aggregates predictions from learners trained over different historical horizons. Our results show that online learning reduces prediction error by 80% compared to a static model. The online ensemble and the proposed uncertainty-guided ensemble further reduce error by approximately 6%, and 10% respectively, relative to standard single-model online learning, while also providing calibrated uncertainty estimates to support operational decision-making.

AI↗

DOE OSTI2025

Uncertainty based Online Ensemble on Non-Stationary Data for Fusion Science

Machine Learning (ML) is poised to play a pivotal role in the development and operation of next-generation fusion devices. Fusion data shows non-stationary behavior due to drifts in the data. The drifts can arise from both experimental evolution and machine wear-and-tear. ML models assume stationary distribution and fail to maintain performance when encountered with non-stationary data streams.Online learning can be used to continuously adapt the models with new data as it is acquired. However, traditional online learning can suffer from short-term performance degradation, as ground truth are not available before making the prediction. To address this challenge, we propose uncertainty aware ensemble approach for online learning. We use Deep Gaussian Process Approximation (DGPA) technique for calibrated uncertainty estimation and use the uncertainty values to guide a meta-algorithm that produces predictions based on ensemble of learners. Moreover, DGPA also provides uncertainty estimation along with the predictions for decision makers. This paper demonstrates that the proposed method outperforms traditional online learning approach, and a naive ensemble without uncertainty guidance by about 7% and 6%, respectively, on B-coil deflection prediction at DIII-D Fusion Facility.

Rajput, Kishansingh [Thomas Jefferson National Acc↗

DOE OSTI2025

Uncertainty based Online Ensemble on Non-Stationary Data for Fusion Science

Machine Learning (ML) is poised to play a pivotal role in the development and operation of next-generation fusion devices. Fusion data shows non-stationary behavior due to drifts in the data. The drifts can arise from both experimental evolution and machine wear-and-tear. ML models assume stationary distribution and fail to maintain performance when encountered with non-stationary data streams.Online learning can be used to continuously adapt the models with new data as it is acquired. However, traditional online learning can suffer from short-term performance degradation, as ground truth are not available before making the prediction. To address this challenge, we propose uncertainty aware ensemble approach for online learning. We use Deep Gaussian Process Approximation (DGPA) technique for calibrated uncertainty estimation and use the uncertainty values to guide a meta-algorithm that produces predictions based on ensemble of learners. Moreover, DGPA also provides uncertainty estimation along with the predictions for decision makers. This paper demonstrates that the proposed method outperforms traditional online learning approach, and a naive ensemble without uncertainty guidance by about 7% and 6%, respectively, on B-coil deflection prediction at DIII-D Fusion Facility.

Rajput, Kishansingh [Thomas Jefferson National Acc↗

DOE OSTI2025

sPHENIX heavy flavor jet tagging studies in p+p at $\sqrt{s_{NN}}=200~GeV$

Heavy-flavor jets, which are initiated from heavy quarks, are ideal probes for studying flavor dependent parton energy loss. We report on the performance of jet flavor tagging using two Neural Network Machine Learning (ML) models: the Long Short-Term Memory (LSTM) model and an Attention-based Neural Network, in simulations of 200 GeV p + p collisions. The tagging performance of bottom quark initiated jets with both ML models surpasses that of the traditional cut-based method. Technical details, including sample and kinematic variable selections, the machine learning training and testing setup with parameter tuning, and outcome comparisons, will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Crossing the Finish Line: Integration of Data-Driven Process Control for Maximization of Energy and Resource Efficiency in Advanced Water Resource Recovery Facilities

Improvements in process monitoring and control at water resource recovery facilities (WRRFs) could result in reductions in electricity consumption, chemical inputs, and greenhouse gas emissions, as well as improved energy recovery. Many current WRRF data collection, monitoring, and control approaches use 20th century process monitoring and control systems, which require large design safety factors to ensure reliability in the absence of more advanced, precise controls. Implementation of more modern data-driven control tools could lead to more efficient operations that provide intrinsic reliability with better overall process performance at full-scale. This project (1) developed and demonstrated data-driven process controls at full-scale facilities for five promising WRRF process technologies that provide whole-plant approaches and offer substantial energy and resource recovery benefits, and (2) created a Machine Learning (ML) Toolkit and an implementation guide of new process control approaches that walks users through each step of the ML workflow and illustrates the steps through case study examples.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Loss Landscape Analysis for Reliable Quantized ML Models for Scientific Sensing

In this paper, we propose a method to perform empirical analysis of the loss landscape of machine learning (ML) models. The method is applied to two ML models for scientific sensing, which necessitates quantization to be deployed and are subject to noise and perturbations due to experimental conditions. Our method allows assessing the robustness of ML models to such effects as a function of quantization precision and under different regularization techniques -- two crucial concerns that remained underexplored so far. By investigating the interplay between performance, efficiency, and robustness by means of loss landscape analysis, we both established a strong correlation between gently-shaped landscapes and robustness to input and weight perturbations and observed other intriguing and non-obvious phenomena. Our method allows a systematic exploration of such trade-offs a priori, i.e., without training and testing multiple models, leading to more efficient development workflows. This work also highlights the importance of incorporating robustness into the Pareto optimization of ML models, enabling more reliable and adaptive scientific sensing systems.

Baldi, Tommaso [Pisa, Scuola Normale Superiore]↗

NASA NTRSDate not supplied

Managing the Digital Thread for Structural Applications With Fit for Purpose Materials

With the increased emphasis on reducing the cost and time to market of new materials, the need for analytical tools that enable the virtual design and optimization of materials throughout their processing - internal structure - property - performance envelope, along with the capturing and storing of the associated material and model information across its lifecycle, has become critical. This need is also fueled by the demands for higher efficiency in material testing; consistency, quality and traceability of data; product design; engineering analysis; as well as control of access to proprietary or sensitive information. Consequently, at NASA Glenn Research Center a robust information management system that manages the digital thread across the full material life (i.e., capture, analysis, maintenance, and dissemination of data) cycle directed at the design of ‘fit-for-purpose materials’ is under development. To this end the Application Table has been incorporated within NASA Glenn Research Center’s ICME Information Management framework within the ANSYS Granta MI tool. The Application Table provides a place where material and structural application information/requirements can be linked to marry the “design-the-material” (structural engineering) and the “design-with-material” (material science) paradigms and thereby enable application-driven design and optimization of materials and structures. In additional several associated toolsets, specifically: AIMAOS (Automated Information Management Across Organizations and Scales), Py MILab, and JARIMIS (Just A Rather Intelligent Material Interrogation System) are also under development to assist in the judicious automation of this process. AIMOAS offers users an interactive graphical user interface for connecting material information management systems with both commercial and in-house simulation tools at various length scales to enable such automation in the handoff across scales and maintenance of material digital twins and the digital thread. Py MILab, is an automatic framework for the capture, analysis, maintenance, and storage of material test data. Py MILab uses a modular approach for capturing raw data, analyzing the data, and storing the data in a database, interfaced by neutral file structures, to promote plug-and-play capabilities for various analysis types. Finally, JARIMIS is an expert system that integrates various materials informatics tools (e.g., MicroNet, Surrogate ML models, ANSYS Granta MI, etc.) to enable inverse design of materials and facilitate the application of machine learning (ML) and data science with human in the loop decision making to rapidly discover and optimize new materials.

Digital Transformation↗

DOE OSTI2025

Bridging the length scales in ionic separations via data-driving machine learning

We pursued a data science driven machine learning (ML) approach that blended molecular scale attributes informed from molecular dynamics (MD) simulation and materials properties to the selectivity and energy efficiency in targeted ionic separations using electric fields. The model mixtures investigated for ionic separations are pH sensitive and include organic acids, silica and boron, transition metals, such as copper and chromium. There were two major research thrusts of this project. Firstly, we investigated surrogate models and deep learning that relate material chemistries and structures to selective transport of ionic species under applied electric fields. Secondly we investigated how the bipolar junction interfacial design and water dissociation catalyst in bipolar membranes affect reverse bias polarization behavior and pH modulation in deionization platforms as a function of the platform operating parameters (e.g., cell voltage, residence time, and salt feed concentration). As a result of this work, we also were able to start a new direction, namely ML models for molecular design of surfactants.

36 MATERIALS SCIENCE↗

NASA NTRS2019

Overcoming the Challenges of Data Integration and Automation

Artificial Intelligence (AI) and machine learning (ML) are gaining increased attention as a way to leverage the world's data to solve problems. Although AI and ML offer much potential, there are often misconceptions about the application of such techniques. This panel discussion includes speakers from airlines and the research community who will present machine learning approaches they have developed on a variety of aviation data including digital flight data, safety reporting data, and traffic flow data. They will explain the purpose of the application, the data used, and the lessons learned in the development and deployment of their solutions. The panel discussion will focus on common pitfalls in developing and AI solution, the dangers of the current hype around AI, tips for gaining value from a machine learning solution, how to determine whether a machine learning approach is appropriate for a problem, and more.

Matthews, Bryan L.↗

NASA NTRSDate not supplied

The Development and Deployment of Machine Learning Models for Aircraft Engine Concept Assessment

In today's competitive landscape, the effective development and utilization of machine-learning (ML) applications have become imperative across various sectors. This study presents an outline of the procedure involved in creating and implementing ML models for conceptualizing and evaluating aircraft engines. These models leverage supervised deep-learning algorithms to analyze patterns within an open-source repository containing data on both production and research conventional turbofan engines. The main areas of focus encompass crucial engine parameters like thrust-specific fuel consumption (TSFC), engine weight, engine diameter, and turbomachinery stage counts. While the creation of ML models is fundamental for their utilization, ensuring their seamless deployment holds equal significance. To address this aspect, a conversational AI chatbot is constructed, utilizing natural language processing (NLP) techniques, to facilitate the deployment of these ML models. The comprehensive workflow encompasses several key stages: gathering and enhancing engine data, training and cross validating the ML models, testing and evaluating their performance, and finally, deploying, monitoring, and updating the ML models. By following this systematic approach, the aim is to streamline the development and deployment process of ML models tailored for aircraft engine assessment.

Development↗

NASA NTRSDate not supplied

The Development and Deployment of Machine Learning Models for Aircraft Engine Concept Assessment

In today's competitive landscape, the effective development and utilization of machine-learning (ML) applications have become imperative across various sectors. This study presents an outline of the procedure involved in creating and implementing ML models for conceptualizing and evaluating aircraft engines. These models leverage supervised deep-learning algorithms to analyze patterns within an open-source repository containing data on both production and research conventional turbofan engines. The main areas of focus encompass crucial engine parameters like thrust-specific fuel consumption (TSFC), engine weight, engine diameter, and turbomachinery stage counts. While the creation of ML models is fundamental for their utilization, ensuring their seamless deployment holds equal significance. To address this aspect, a conversational AI chatbot is constructed, utilizing natural language processing (NLP) techniques, to facilitate the deployment of these ML models. The comprehensive workflow encompasses several key stages: gathering and enhancing engine data, training and cross validating the ML models, testing and evaluating their performance, and finally, deploying, monitoring, and updating the ML models. By following this systematic approach, the aim is to streamline the development and deployment process of ML models tailored for aircraft engine assessment.

Development↗

NASA NTRSDate not supplied

Are we ready for the first EASA guidance on the use of ML in Aviation?

NASA has been working for the past 12 years on software tools for the assurance of software in Aviation critical systems. For now two years, NASA has focused more on the use of AI-based techniques in Aviation than the traditional software systems used in the past. The primary focus has been on machine learning (ML), and more specifically, on supervised off-line learning ML systems. NSA’s research has been driven by case studies such as a vision-based centerline tracking system (implemented using deep neural networks) and the new generation of collision avoidance systems developed under the FAA guidance, i.e., the family of ACAS-X products. Since EASA has recently released its first usable guidance for Level 1 machine learning applications, it is opportunity to see how the research done at NASA is mapping to this first guidance for ML. In this talk I will use the EASA guidance document as a guide to present the past, present, and future tools and techniques being developed at NASA. The intent is to not only provide an overview of the research effort at NASA but also to see how this effort is addressing the concerns listed in the EASA first usable guidance for ML.

Guillaume Brat↗

DOE OSTI2024

Deep learning with mixup augmentation for improved pore detection during additive manufacturing

In additive manufacturing (AM), process defects such as keyhole pores are difficult to anticipate, affecting the quality and integrity of the AM-produced materials. Hence, considerable efforts have aimed to predict these process defects by training machine learning (ML) models using passive measurements such as acoustic emissions. This work considered a dataset in which keyhole pores of a laser powder bed fusion (LPBF) experiment were identified using X-ray radiography and then registered both in space and time to acoustic measurements recorded during the LPBF experiment. Due to AM’s intrinsic process controls, where a pore-forming event is relatively rare, the acoustic datasets collected during monitoring include more non-pores than pores. In other words, the dataset for ML model development is imbalanced. Moreover, this imbalanced and sparse data phenomenon remains ubiquitous across many AM monitoring schemes since training data is nontrivial to collect. Hence, we propose a machine learning approach to improve this dataset imbalance and enhance the prediction accuracy of pore-labeled data. Specifically, we investigate how data augmentation helps predict pores and non-pores better. This imbalance is improved using recent advances in data augmentation called Mixup, a weak-supervised learning method. Convolutional neural networks (CNNs) are trained on original and augmented datasets, and an appreciable increase in performance is reported when testing on five different experimental trials. When ML models are trained on original and augmented datasets, they achieve an accuracy of 95% and 99% on test datasets, respectively. We also provide information on how dataset size affects model performance. Lastly, we investigate the optimal Mixup parameters for augmentation in the context of CNN performance.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Deep learning with mixup augmentation for improved pore detection during additive manufacturing

In additive manufacturing (AM), process defects such as keyhole pores are difficult to anticipate, affecting the quality and integrity of the AM-produced materials. Hence, considerable efforts have aimed to predict these process defects by training machine learning (ML) models using passive measurements such as acoustic emissions. This work considered a dataset in which keyhole pores of a laser powder bed fusion (LPBF) experiment were identified using X-ray radiography and then registered both in space and time to acoustic measurements recorded during the LPBF experiment. Due to AM’s intrinsic process controls, where a pore-forming event is relatively rare, the acoustic datasets collected during monitoring include more non-pores than pores. In other words, the dataset for ML model development is imbalanced. Moreover, this imbalanced and sparse data phenomenon remains ubiquitous across many AM monitoring schemes since training data is nontrivial to collect. Hence, we propose a machine learning approach to improve this dataset imbalance and enhance the prediction accuracy of pore-labeled data. Specifically, we investigate how data augmentation helps predict pores and non-pores better. This imbalance is improved using recent advances in data augmentation called Mixup, a weak-supervised learning method. Convolutional neural networks (CNNs) are trained on original and augmented datasets, and an appreciable increase in performance is reported when testing on five different experimental trials. When ML models are trained on original and augmented datasets, they achieve an accuracy of 95% and 99% on test datasets, respectively. We also provide information on how dataset size affects model performance. Lastly, we investigate the optimal Mixup parameters for augmentation in the context of CNN performance.

42 ENGINEERING↗